Theoretical investigation of metal-molecule interface with terminal groups

The effects of terminal groups on the electron transport between metal electrodes and molecule are investigated through metal-molecule-metal systems using the first principles method, which is based on the density functional theory, with norm-conserving nonlocal pseudopotentials and nonequilibrium Green´s functions. Eight Au-molecule-Au open systems are constructed and numerically examined, where gold atoms are used as electrode, benzene and borazine as core molecules, and sulphur (S), oxygen (O), selenium (Se), and cyano-group (CN) as terminal groups. Gold electrodes are described through a three-dimensional atomic model. The current-voltage (I-V) characteristics, density of states, and transmission functions of constructed systems are calculated and analyzed. Results show that the transmission properties of the systems are affected greatly by the terminal groups and are dependent on the core molecule as well. Se is demonstrated as the best terminal group to couple borazine to Au electrodes and CN is the best one to couple benzene to Au electrodes.